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Calculations of partial cross sections for photofragmentation processes using complex absorbing potentials.

T P Grozdanov1, L Andric, R McCarroll

  • 1Institute of Physics, P.O. Box 57, 11001 Belgrade, Serbia and Montenegro. tasko@phy.bg.ac.yu

The Journal of Chemical Physics
|March 11, 2006
PubMed
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Complex absorbing potentials improve calculations for multichannel photofragmentation. Singular, transmission-free potentials accurately reproduce Wigner threshold laws near energy thresholds.

Area of Science:

  • Quantum mechanics
  • Chemical physics
  • Computational chemistry

Background:

  • Photofragmentation processes are crucial in chemical reactions.
  • Accurate calculation of partial cross sections is essential for understanding reaction dynamics.
  • Complex absorbing potentials (CAPs) are numerical tools used to model fragmentation.

Purpose of the Study:

  • To evaluate the effectiveness of different complex absorbing potentials (CAPs) for calculating partial cross sections in multichannel photofragmentation.
  • To assess the performance of CAPs, particularly in near-threshold energy regions.
  • To determine conditions under which CAPs can accurately reproduce Wigner threshold laws.

Main Methods:

  • An exactly solvable, coupled-two-channel model with square-well potentials was employed.

Related Experiment Videos

  • Various types of absorbing potentials were compared.
  • Numerical results were analyzed for their ability to reproduce Wigner threshold laws.

    • Main Results:

    • Singular, transmission-free absorbing potentials demonstrated superior performance compared to power or polynomial forms.
    • The study identified conditions for accurate reproduction of Wigner threshold laws.
    • Performance was specifically evaluated in the critical near-threshold energy regimes.

    Conclusions:

    • Singular, transmission-free CAPs are recommended for accurate calculations of partial cross sections in multichannel photofragmentation.
    • These potentials offer improved accuracy, especially near energy thresholds.
    • The findings provide guidance for selecting appropriate numerical methods in quantum dynamics simulations.